64670-48-0 (C18H22N2O6)

Structural Information

Molecular Formula

SMILES

C[C@@]1(CC2=C([C@@H]([C@H]1C(=O)OC)C3=CC(=C(C=C3)OC)OC)C(=O)NN2)O

InChI

InChI=1S/C18H22N2O6/c1-18(23)8-10-14(16(21)20-19-10)13(15(18)17(22)26-4)9-5-6-11(24-2)12(7-9)25-3/h5-7,13,15,23H,8H2,1-4H3,(H2,19,20,21)/t13-,15-,18-/m0/s1

InChIKey

QBLGRWTYFRDGFV-YEWWUXTCSA-N

Compound name

methyl (4S,5R,6S)-4-(3,4-dimethoxyphenyl)-6-hydroxy-6-methyl-3-oxo-2,4,5,7-tetrahydro-1H-indazole-5-carboxylate

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	363.155076	182.4
[M+Na]+	385.137018	190.9
[M-H]-	361.140524	184.3
[M+NH4]+	380.181623	195.4
[M+K]+	401.110958	186.9
[M+H-H2O]+	345.145060	175.4
[M+HCOO]-	407.146001	196.2
[M+CH3COO]-	421.161651	209.2
[M+Na-2H]-	383.122466	182.1
[M]+	362.14725142	184.5
[M]-	362.14834858	184.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

363.155076

182.4

[M+Na]+

385.137018

190.9

[M-H]-

361.140524

184.3

[M+NH4]+

380.181623

195.4

[M+K]+

401.110958

186.9

[M+H-H2O]+

345.145060

175.4

[M+HCOO]-

407.146001

196.2

[M+CH3COO]-

421.161651

209.2

[M+Na-2H]-

383.122466

182.1

[M]+

362.14725142

184.5

[M]-

362.14834858

184.5

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

64670-48-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe